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NCID-ZINC05955052

 MMsINC code: MMs02512954
Type: Neutral
Formula: C22H25NO6
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N1CCOCC1)c1cccc(OC)c1O
InChI:   InChI=1/C22H25NO6/c1-13-20(14-4-3-5-16(25-2)21(14)24)15-10-18-19(28-12-27-18)11-17(15)29-22(13)23-6-8-26-9-7-23/h3-5,10-11,13,20,22,24H,6-9,12H2,1-2H3/t13-,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.37876  SlogP: 2.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202855  Sterimol/B1: 2.37397  Sterimol/B2: 5.34688  Sterimol/B3: 6.2392
  Sterimol/B4: 8.05503  Sterimol/L: 14.9939 
 
 Surface and Volume Properties
  Accessible surface: 615.955  Positive charged surface: 474.586  Negative charged surface: 141.37  Volume: 367.125
  Hydrophobic surface: 481.327  Hydrophilic surface: 134.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.